2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide

C20H23N3O4 — CID 51116442

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C20H23N3O4/c1-25-19-8-6-15(13-21-19)22-20(24)23-9-2-4-16(23)14-5-7-17-18(12-14)27-11-3-10-26-17/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,22,24)
InChIKeyDLLKZVFYHWHTDD-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.62
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide (PubChem CID 51116442) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
PubChem CID51116442
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C20H23N3O4/c1-25-19-8-6-15(13-21-19)22-20(24)23-9-2-4-16(23)14-5-7-17-18(12-14)27-11-3-10-26-17/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,22,24)
InChIKeyDLLKZVFYHWHTDD-UHFFFAOYSA-N
XLogP3.62
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
(2R)-N-(6-methoxy-3-pyridinyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94028395
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
(2R)-N-(6-methoxy-3-pyridinyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94818646
(2S)-N-(6-methoxy-3-pyridinyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97434584
(2S)-N-[6-(dimethylamino)-3-pyridinyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 94028579
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-2-phenylpyrrolidine-1-carboxamide
CID 55743472
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide (CID 51116442) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide?
The InChIKey is DLLKZVFYHWHTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-25-19-8-6-15(13-21-19)22-20(24)23-9-2-4-16(23)14-5-7-17-18(12-14)27-11-3-10-26-17/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,22,24).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 51116442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).